benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen

C17H25F2NO5 — CID 144576408

IUPACbenzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NC(CCOC(F)F)C(=O)OCc1ccccc1.[H][H]
InChIInChI=1S/C17H23F2NO5.H2/c1-17(2,3)25-16(22)20-13(9-10-23-15(18)19)14(21)24-11-12-7-5-4-6-8-12;/h4-8,13,15H,9-11H2,1-3H3,(H,20,22);1H
InChIKeyHFVDJQNPXNPSBE-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.50
Rot. Bonds8

About benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen

benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen (PubChem CID 144576408) has the molecular formula C17H25F2NO5 and a molecular weight of 361.38 g/mol. Its IUPAC name is benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen.

Molecular Properties

Compound Namebenzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen
PubChem CID144576408
Molecular FormulaC17H25F2NO5
Molecular Weight361.38 g/mol
Exact Mass361.17
IUPAC Namebenzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen
SMILESCC(C)(C)OC(=O)NC(CCOC(F)F)C(=O)OCc1ccccc1.[H][H]
InChIInChI=1S/C17H23F2NO5.H2/c1-17(2,3)25-16(22)20-13(9-10-23-15(18)19)14(21)24-11-12-7-5-4-6-8-12;/h4-8,13,15H,9-11H2,1-3H3,(H,20,22);1H
InChIKeyHFVDJQNPXNPSBE-UHFFFAOYSA-N
XLogP3.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate
CID 162137685
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969763
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen?
The IUPAC name of benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen (CID 144576408) is benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen.
What is the SMILES notation for benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen?
The canonical SMILES for benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen is CC(C)(C)OC(=O)NC(CCOC(F)F)C(=O)OCc1ccccc1.[H][H].
What is the InChIKey of benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen?
The InChIKey is HFVDJQNPXNPSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO5.H2/c1-17(2,3)25-16(22)20-13(9-10-23-15(18)19)14(21)24-11-12-7-5-4-6-8-12;/h4-8,13,15H,9-11H2,1-3H3,(H,20,22);1H.
What are the key properties of benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen?
benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen has a molecular weight of 361.38 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen is sourced from PubChem (CID 144576408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).